2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

C29H26Cl2N4O3 — CID 126289284

About 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide

2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126289284) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126289284
• Molecular Formula: C29H26Cl2N4O3
• Molecular Weight: 549.46 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C29H26Cl2N4O3/c30-21-10-13-23(14-11-21)33-27(36)18-38-26-15-12-22(31)16-20(26)17-32-35-28(19-6-2-1-3-7-19)34-25-9-5-4-8-24(25)29(35)37/h4-5,8-17,19H,1-3,6-7,18H2,(H,33,36)
• InChIKey: QDYMQDLSHQZIDU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.46
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide (CID 126289284) is 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is QDYMQDLSHQZIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c30-21-10-13-23(14-11-21)33-27(36)18-38-26-15-12-22(31)16-20(26)17-32-35-28(19-6-2-1-3-7-19)34-25-9-5-4-8-24(25)29(35)37/h4-5,8-17,19H,1-3,6-7,18H2,(H,33,36).

What are the key properties of 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 549.46 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126289284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).